2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole

C14H17N3S — CID 121185327

IUPAC2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCN1CC2CN(c3nc4ccccc4s3)CC2C1
InChIInChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyXAFOJYQREUITTR-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.29
Rot. Bonds1

About 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole

2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (PubChem CID 121185327) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
PubChem CID121185327
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
SMILESCN1CC2CN(c3nc4ccccc4s3)CC2C1
InChIInChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3
InChIKeyXAFOJYQREUITTR-UHFFFAOYSA-N
XLogP2.29
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole (CID 121185327) is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is CN1CC2CN(c3nc4ccccc4s3)CC2C1.
What is the InChIKey of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
The InChIKey is XAFOJYQREUITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole?
2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole has a molecular weight of 259.38 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 121185327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).